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ASINEX-ZINC06677793

 MMsINC code: MMs00442179
Type: Ionized
Formula: C10H24N2O+2
SMILES:   O1C(C[NH+](CC1C)CCCC[NH3+])C
InChI:   InChI=1/C10H22N2O/c1-9-7-12(6-4-3-5-11)8-10(2)13-9/h9-10H,3-8,11H2,1-2H3/p+2/t9-,10-/m1/s1

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Potential Energy
Epot(MMFF94)=52.8504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.315 g/mol  logS: -0.48045  SlogP: -1.2994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067773  Sterimol/B1: 2.31013  Sterimol/B2: 2.71447  Sterimol/B3: 3.73157
  Sterimol/B4: 6.36445  Sterimol/L: 14.399 
 
 Surface and Volume Properties
  Accessible surface: 451.488  Positive charged surface: 400.006  Negative charged surface: 51.4828  Volume: 216.625
  Hydrophobic surface: 304.27  Hydrophilic surface: 147.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00442178
ASINEX-ZINC06677793